3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C22H28N2O4 — CID 75792703

IUPAC3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCCC2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-15-28-18-9-7-17(8-10-18)20-19(16(2)25)21(26)22(27)24(20)14-13-23-11-5-4-6-12-23/h3,7-10,20,26H,1,4-6,11-15H2,2H3
InChIKeyRFGLTHLQJBIRQS-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.02
Rot. Bonds8

About 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 75792703) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID75792703
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCCC2)cc1
InChIInChI=1S/C22H28N2O4/c1-3-15-28-18-9-7-17(8-10-18)20-19(16(2)25)21(26)22(27)24(20)14-13-23-11-5-4-6-12-23/h3,7-10,20,26H,1,4-6,11-15H2,2H3
InChIKeyRFGLTHLQJBIRQS-UHFFFAOYSA-N
XLogP3.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792669
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
CID 75792675
3-acetyl-4-hydroxy-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792605
(4E)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277182
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 75792679
3-acetyl-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792613
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 75792677
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75795590
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 767041
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 110276607
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-methoxyphenyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 110276647
2-(4-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75793499

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 75792703) is 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCCC2)cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is RFGLTHLQJBIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-15-28-18-9-7-17(8-10-18)20-19(16(2)25)21(26)22(27)24(20)14-13-23-11-5-4-6-12-23/h3,7-10,20,26H,1,4-6,11-15H2,2H3.
What are the key properties of 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 384.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-(2-piperidin-1-ylethyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 75792703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).